PubChemLite - Cqa 206-291 (C21H32N4O2S)

Structural Information

Molecular Formula

SMILES

CCN1C=C2C[C@@H]3[C@H](C[C@@H](CN3C)NS(=O)(=O)N(CC)CC)C4=C2C1=CC=C4

InChI

InChI=1S/C21H32N4O2S/c1-5-24-13-15-11-20-18(17-9-8-10-19(24)21(15)17)12-16(14-23(20)4)22-28(26,27)25(6-2)7-3/h8-10,13,16,18,20,22H,5-7,11-12,14H2,1-4H3/t16-,18+,20+/m0/s1

InChIKey

ARTRTLXKTHJPRW-ILZDJORESA-N

Compound name

(6aR,9S,10aR)-9-(diethylsulfamoylamino)-4-ethyl-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	405.23188	197.4
[M+Na]+	427.21382	203.6
[M-H]-	403.21732	200.5
[M+NH4]+	422.25842	211.7
[M+K]+	443.18776	199.1
[M+H-H2O]+	387.22186	189.8
[M+HCOO]-	449.22280	207.5
[M+CH3COO]-	463.23845	233.3
[M+Na-2H]-	425.19927	199.8
[M]+	404.22405	202.5
[M]-	404.22515	202.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.23188

197.4

[M+Na]+

427.21382

203.6

[M-H]-

403.21732

200.5

[M+NH4]+

422.25842

211.7

[M+K]+

443.18776

199.1

[M+H-H2O]+

387.22186

189.8

[M+HCOO]-

449.22280

207.5

[M+CH3COO]-

463.23845

233.3

[M+Na-2H]-

425.19927

199.8

[M]+

404.22405

202.5

[M]-

404.22515

202.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Cqa 206-291

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe